methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate

C11H11F3O7S2 — CID 18694857

IUPACmethyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C11H11F3O7S2/c1-6-7(10(15)20-2)4-5-8(22(3,16)17)9(6)21-23(18,19)11(12,13)14/h4-5H,1-3H3
InChIKeyADIBZKFGCZDWTP-UHFFFAOYSA-N
MW376.33 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate

methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 18694857) has the molecular formula C11H11F3O7S2 and a molecular weight of 376.33 g/mol. Its IUPAC name is methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate
PubChem CID18694857
Molecular FormulaC11H11F3O7S2
Molecular Weight376.33 g/mol
Exact Mass375.99
IUPAC Namemethyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)c1C
InChIInChI=1S/C11H11F3O7S2/c1-6-7(10(15)20-2)4-5-8(22(3,16)17)9(6)21-23(18,19)11(12,13)14/h4-5H,1-3H3
InChIKeyADIBZKFGCZDWTP-UHFFFAOYSA-N
XLogP1.41
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate (CID 18694857) is methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)c1C.
What is the InChIKey of methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is ADIBZKFGCZDWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O7S2/c1-6-7(10(15)20-2)4-5-8(22(3,16)17)9(6)21-23(18,19)11(12,13)14/h4-5H,1-3H3.
What are the key properties of methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 376.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-methylsulfonyl-3-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 18694857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).